[DFTB-Plus-User] FW: Wave plot

Bálint Aradi aradi at uni-bremen.de
Thu Aug 22 16:21:36 CEST 2019

Dear Chad,

On 8/21/19 10:58 AM, Chad Junkermeier wrote:
> Thank you for your help.  After making the change I still can't get
> dftb to output the detailed.xml file.

The problem is the number of limited SCC steps (MaxSccIterations = 1).
Once this is reached, the program stops with an error. In those cases
various results files are not written.

If you really want only one SCC-step, set the SccTolerance to some large
value (e.g. SccTolerance = 1e2), so that the program stops without error
message. Then detailed.xml should be written. It is kind a hack, sorry,
but it works. ;-)

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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